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MF9 : Summary
Code
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MF9
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One-letter code
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X
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Molecule name
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(3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid
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Systematic names
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Formula
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C10 H11 Cl O2 S
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Formal charge
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0
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Molecular weight
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230.711 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(SC(C)CC(=O)O)cc1 |
SMILES
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CACTVS |
3.385 |
C[CH](CC(O)=O)Sc1ccc(Cl)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(CC(=O)O)Sc1ccc(cc1)Cl |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H](CC(O)=O)Sc1ccc(Cl)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](CC(=O)O)Sc1ccc(cc1)Cl |
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IUPAC InChI | InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1 |
IUPAC InChI key | DSCJEDOCSCNYAI-ZETCQYMHSA-N |
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wwPDB Information |
Atom count
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25 (14 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2023-05-05
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Last modified at
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2023-06-09
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Status
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Released
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Obsoleted
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Not Assigned
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